GENERAL INFO

Title: 000027749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -734.271422009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7464 -1.1424 0.7812 1.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0755 -103.9654 -100.4210 3.6154 -0.9008 4.2838

JOB |

Energies

Energy Value Units
SCF Done: -734.271385038 Eh
Zero-point correction 0.337374 Eh
Thermal correction to Energy 0.353949 Eh
Thermal correction to Enthalpy 0.354893 Eh
Thermal correction to Gibbs Free Energy 0.294591 Eh
Sum of electronic and zero-point Energies -733.934011 Eh
Sum of electronic and thermal Energies -733.917436 Eh
Sum of electronic and thermal Enthalpies -733.916492 Eh
Sum of electronic and thermal Free Energies -733.976794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7194 -1.1218 -0.8348 1.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9676 -103.7266 -100.7800 -3.5479 -0.9873 -4.4410

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